Np mrd loader

Showing NP-Card for 5-Hydroxycapsanthin-5,6-epoxide (NP0046488)

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Record Information
Version2.0
Created at2022-03-17 20:04:03 UTC
Updated at2022-03-17 20:04:03 UTC
NP-MRD IDNP0046488
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Hydroxycapsanthin-5,6-epoxide
Description5-Hydroxycapsanthin-5,6-epoxide belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5-Hydroxycapsanthin-5,6-epoxide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046488 (5-Hydroxycapsanthin-5,6-epoxide)


  Mrv0541 02241212522D          

 44 46  0  0  0  0            999 V2000
   -7.0702    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991    0.3365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7847   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557   -0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2136   -0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722    2.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047    2.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    1.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2192    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    0.7490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2192    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5518   -0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3137    0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 24  1  1  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  1  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
  4 29  1  0  0  0  0
  8 30  1  0  0  0  0
 13 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 36 33  1  6  0  0  0
 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  1  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 43  1  1  0  0  0
 24 44  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
Download

3D MOL for NP0046488 (5-Hydroxycapsanthin-5,6-epoxide)

Download
3D SDF for NP0046488 (5-Hydroxycapsanthin-5,6-epoxide)

  Mrv0541 02241212522D          

 44 46  0  0  0  0            999 V2000
   -7.0702    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991    0.3365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7847   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557   -0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2136   -0.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722    2.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047    2.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    1.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2192    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    0.7490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2192    1.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5518   -0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3137    0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    0.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 24  1  1  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  1  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
  4 29  1  0  0  0  0
  8 30  1  0  0  0  0
 13 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 33  1  0  0  0  0
 36 33  1  6  0  0  0
 33 34  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  1  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 43  1  1  0  0  0
 24 44  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC1(O)C[C@@H](O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O5/c1-28(16-12-18-30(3)20-21-34(42)37(9)26-32(40)24-35(37,5)6)14-10-11-15-29(2)17-13-19-31(4)22-23-38-36(7,8)25-33(41)27-39(38,43)44-38/h10-23,32-33,40-41,43H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,21-20+,23-22+,28-14+,29-15+,30-18+,31-19+/t32-,33-,37-,38?,39?/m0/s1

> <INCHI_KEY>
MTJZYEYMGZZYQD-OPMFDOCVSA-N

> <FORMULA>
C39H54O5

> <MOLECULAR_WEIGHT>
602.8431

> <EXACT_MASS>
602.397124838

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
73.58290264742661

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-4,6-dihydroxy-2,2-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <ALOGPS_LOGP>
6.96

> <JCHEM_LOGP>
7.698862365000001

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.885500153912101

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.06402129123936

> <JCHEM_PKA_STRONGEST_BASIC>
-2.708148423311787

> <JCHEM_POLAR_SURFACE_AREA>
90.29

> <JCHEM_REFRACTIVITY>
190.06740000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-4,6-dihydroxy-2,2-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046488 (5-Hydroxycapsanthin-5,6-epoxide)
Download
PDB for NP0046488 (5-Hydroxycapsanthin-5,6-epoxide)
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     -13.198   2.168   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.864   2.938   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.530   2.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.197   2.938   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.863   2.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.529   2.938   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.196   2.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.862   2.938   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.528   2.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.195   2.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.139   2.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.473   2.938   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.806   2.168   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.140   2.938   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.474   2.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.808   2.938   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.141   2.168   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.475   2.938   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.809   2.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.531   2.938   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.865   2.168   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.865   0.628   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.531  -0.142   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.198   0.628   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -11.864  -0.142   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -17.199  -0.142   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -15.620   4.027   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -13.761   4.272   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.197   4.478   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.862   4.478   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.806   0.628   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.141   0.628   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.142   2.938   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.142   4.478   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.940   2.644   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.476   2.168   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.476   0.628   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.940   0.152   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.846   1.398   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.476   3.708   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.230  -0.277   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.104   1.327   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.386   1.398   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -11.864   1.398   0.000  0.00  0.00           O+0
CONECT    1    2   24   20   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   33                                                       
CONECT   20    1   21   27   28                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24    1   23   25   44                                             
CONECT   25   24                                                            
CONECT   26   22                                                            
CONECT   27   20                                                            
CONECT   28   20                                                            
CONECT   29    4                                                            
CONECT   30    8                                                            
CONECT   31   13                                                            
CONECT   32   17                                                            
CONECT   33   19   36   34                                                  
CONECT   34   33                                                            
CONECT   35   36   39                                                       
CONECT   36   33   35   37   40                                             
CONECT   37   36   38   41   42                                             
CONECT   38   37   39                                                       
CONECT   39   38   35   43                                                  
CONECT   40   36                                                            
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   39                                                            
CONECT   44   24    1                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

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3D PDB for NP0046488 (5-Hydroxycapsanthin-5,6-epoxide)
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SMILES for NP0046488 (5-Hydroxycapsanthin-5,6-epoxide)
O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC1(O)C[C@@H](O)CC2(C)C
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INCHI for NP0046488 (5-Hydroxycapsanthin-5,6-epoxide)
InChI=1S/C39H54O5/c1-28(16-12-18-30(3)20-21-34(42)37(9)26-32(40)24-35(37,5)6)14-10-11-15-29(2)17-13-19-31(4)22-23-38-36(7,8)25-33(41)27-39(38,43)44-38/h10-23,32-33,40-41,43H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,21-20+,23-22+,28-14+,29-15+,30-18+,31-19+/t32-,33-,37-,38?,39?/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC39H54O5
Average Mass602.8431 Da
Monoisotopic Mass602.39712 Da
IUPAC Name(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-4,6-dihydroxy-2,2-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
Traditional Name(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4S)-4,6-dihydroxy-2,2-dimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CAS Registry NumberNot Available
SMILES
O[C@H]1CC(C)(C)[C@@](C)(C1)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C12OC1(O)C[C@@H](O)CC2(C)C
InChI Identifier
InChI=1S/C39H54O5/c1-28(16-12-18-30(3)20-21-34(42)37(9)26-32(40)24-35(37,5)6)14-10-11-15-29(2)17-13-19-31(4)22-23-38-36(7,8)25-33(41)27-39(38,43)44-38/h10-23,32-33,40-41,43H,24-27H2,1-9H3/b11-10+,16-12+,17-13+,21-20+,23-22+,28-14+,29-15+,30-18+,31-19+/t32-,33-,37-,38?,39?/m0/s1
InChI KeyMTJZYEYMGZZYQD-OPMFDOCVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Capsicum annuumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Oxepane
    • 

  • Cyclopentanol
    • 

  • Acryloyl-group
    • 

  • Cyclic alcohol
    • 

  • Enone
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Oxirane
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP6.96ALOGPS
logP7.7ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)11.06ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.29 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity190.07 m³·mol⁻¹ChemAxon
Polarizability73.58 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004639  
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