NP-MRD: Showing NP-Card for Capsochrome (NP0048641)

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Record Information

Version

2.0

Created at

2022-03-17 20:59:48 UTC

Updated at

2022-03-17 20:59:48 UTC

NP-MRD ID

NP0048641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Capsochrome

Description

Capsochrome belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Capsochrome is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Capsochrome has been detected, but not quantified in, several different foods, such as italian sweet red peppers, yellow bell peppers, orange bell peppers, green bell peppers, and pepper (c. Annuum). This could make capsochrome a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061309242D          

 44 46  0  0  0  0            999 V2000
    1.0663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019    1.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7551    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7551    3.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087    3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803    4.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 22 21  2  0  0  0  0
 28  1  1  0  0  0  0
 28 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29  2  1  0  0  0  0
 29 17  2  0  0  0  0
 29 18  1  0  0  0  0
 30  3  1  0  0  0  0
 30 19  2  0  0  0  0
 30 21  1  0  0  0  0
 31  4  1  0  0  0  0
 31 20  2  0  0  0  0
 32 24  1  0  0  0  0
 32 27  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 23  1  0  0  0  0
 34 31  1  0  0  0  0
 35 23  2  0  0  0  0
 36 22  1  0  0  0  0
 37  5  1  0  0  0  0
 37  6  1  0  0  0  0
 37 24  1  0  0  0  0
 37 35  1  0  0  0  0
 38  7  1  0  0  0  0
 38  8  1  0  0  0  0
 38 25  1  0  0  0  0
 39  9  1  0  0  0  0
 39 26  1  0  0  0  0
 39 36  1  0  0  0  0
 39 38  1  0  0  0  0
 40 10  1  0  0  0  0
 40 27  1  0  0  0  0
 40 35  1  0  0  0  0
 41 32  1  0  0  0  0
 42 33  1  0  0  0  0
 43 36  2  0  0  0  0
 44 34  1  0  0  0  0
 44 40  1  0  0  0  0
M  END


  Mrv0541 05061309242D          

 44 46  0  0  0  0            999 V2000
    1.0663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4019    1.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7551    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0608    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7551    3.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087    3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6483    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803    4.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  2  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 22 21  2  0  0  0  0
 28  1  1  0  0  0  0
 28 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29  2  1  0  0  0  0
 29 17  2  0  0  0  0
 29 18  1  0  0  0  0
 30  3  1  0  0  0  0
 30 19  2  0  0  0  0
 30 21  1  0  0  0  0
 31  4  1  0  0  0  0
 31 20  2  0  0  0  0
 32 24  1  0  0  0  0
 32 27  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 23  1  0  0  0  0
 34 31  1  0  0  0  0
 35 23  2  0  0  0  0
 36 22  1  0  0  0  0
 37  5  1  0  0  0  0
 37  6  1  0  0  0  0
 37 24  1  0  0  0  0
 37 35  1  0  0  0  0
 38  7  1  0  0  0  0
 38  8  1  0  0  0  0
 38 25  1  0  0  0  0
 39  9  1  0  0  0  0
 39 26  1  0  0  0  0
 39 36  1  0  0  0  0
 39 38  1  0  0  0  0
 40 10  1  0  0  0  0
 40 27  1  0  0  0  0
 40 35  1  0  0  0  0
 41 32  1  0  0  0  0
 42 33  1  0  0  0  0
 43 36  2  0  0  0  0
 44 34  1  0  0  0  0
 44 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C/C(/C=C\C=C(/C)\C=C/C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C)=C\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-28(15-11-12-20-31(4)34-23-35-37(5,6)24-32(41)27-40(35,10)44-34)16-13-17-29(2)18-14-19-30(3)21-22-36(43)39(9)26-33(42)25-38(39,7)8/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,16-13-,18-14-,22-21+,28-15+,29-17+,30-19-,31-20-

> <INCHI_KEY>
PLVBBQBJTBWTDY-XGNSBGGRSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.8702

> <EXACT_MASS>
600.41786028

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
74.64611024604699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z,6Z,8E,10Z,12E,14E,16Z)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-17-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-4,8,12-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one

> <ALOGPS_LOGP>
7.83

> <JCHEM_LOGP>
7.6877031063333305

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.470896816594752

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.865313085704862

> <JCHEM_PKA_STRONGEST_BASIC>
-2.708148423311787

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
193.52669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,6Z,8E,10Z,12E,14E,16Z)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-17-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-4,8,12-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.990   6.844   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.610   9.511   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.230   9.511   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.914   0.123   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.934   0.123   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.684   3.230   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.626   2.392   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.610   2.645   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.429   5.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.090   6.844   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.320   5.510   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.530   9.511   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.150   6.844   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.320   8.177   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.990   9.511   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.300   8.177   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.610   6.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.920   8.177   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.230   6.844   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.460   5.510   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.047   5.190   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.610   5.708   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.220   8.177   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.840   8.177   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.460   8.177   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.016   6.335   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.230   4.176   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.277   3.856   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.770   4.176   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.337   7.841   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.460   2.843   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   37                                                            
CONECT    6   37                                                            
CONECT    7   38                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   15                                                       
CONECT   12   11   20                                                       
CONECT   13   16   17                                                       
CONECT   14   18   19                                                       
CONECT   15   11   28                                                       
CONECT   16   13   28                                                       
CONECT   17   13   29                                                       
CONECT   18   14   29                                                       
CONECT   19   14   30                                                       
CONECT   20   12   31                                                       
CONECT   21   22   30                                                       
CONECT   22   21   36                                                       
CONECT   23   34   35                                                       
CONECT   24   32   37                                                       
CONECT   25   33   38                                                       
CONECT   26   33   39                                                       
CONECT   27   32   40                                                       
CONECT   28    1   15   16                                                  
CONECT   29    2   17   18                                                  
CONECT   30    3   19   21                                                  
CONECT   31    4   20   34                                                  
CONECT   32   24   27   41                                                  
CONECT   33   25   26   42                                                  
CONECT   34   23   31   44                                                  
CONECT   35   23   37   40                                                  
CONECT   36   22   39   43                                                  
CONECT   37    5    6   24   35                                             
CONECT   38    7    8   25   39                                             
CONECT   39    9   26   36   38                                             
CONECT   40   10   27   35   44                                             
CONECT   41   32                                                            
CONECT   42   33                                                            
CONECT   43   36                                                            
CONECT   44   34   40                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
5,8-Epoxy-5,8-dihydro-3,3'-dihydroxy-b,K-caroten-6'-one	HMDB

Chemical Formula

C₄₀H₅₆O₄

Average Mass

600.8702 Da

Monoisotopic Mass

600.41786 Da

IUPAC Name

(2E,4Z,6Z,8E,10Z,12E,14E,16Z)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-17-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-4,8,12-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one

Traditional Name

(2E,4Z,6Z,8E,10Z,12E,14E,16Z)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-17-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-4,8,12-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one

CAS Registry Number

104012-89-7

SMILES

C/C(/C=C\C=C(/C)\C=C/C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C)=C\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1

InChI Identifier

InChI=1S/C40H56O4/c1-28(15-11-12-20-31(4)34-23-35-37(5,6)24-32(41)27-40(35,10)44-34)16-13-17-29(2)18-14-19-30(3)21-22-36(43)39(9)26-33(42)25-38(39,7)8/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,16-13-,18-14-,22-21+,28-15+,29-17+,30-19-,31-20-

InChI Key

PLVBBQBJTBWTDY-XGNSBGGRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Capsicum annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Benzofuran
Cyclopentanol
Acryloyl-group
Cyclic alcohol
Dihydrofuran
Enone
Alpha,beta-unsaturated ketone
Ketone
Secondary alcohol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.83	ALOGPS
logP	7.69	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	193.53 m³·mol⁻¹	ChemAxon
Polarizability	74.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0036913

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015877

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752089

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Capsochrome (NP0048641)

MOL for NP0048641 (Capsochrome)

3D MOL for NP0048641 (Capsochrome)

3D SDF for NP0048641 (Capsochrome)

3D-SDF for NP0048641 (Capsochrome)

PDB for NP0048641 (Capsochrome)

3D PDB for NP0048641 (Capsochrome)

SMILES for NP0048641 (Capsochrome)

INCHI for NP0048641 (Capsochrome)

Structure for NP0048641 (Capsochrome)

3D Structure for NP0048641 (Capsochrome)