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Showing NP-Card for Hydroxysintaxanthin 5,6-epoxide (NP0335574)

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Record Information
Version2.0
Created at2024-09-11 02:13:59 UTC
Updated at2024-09-11 02:14:00 UTC
NP-MRD IDNP0335574
Secondary Accession NumbersNone
Natural Product Identification
Common NameHydroxysintaxanthin 5,6-epoxide
DescriptionHydroxysintaxanthin 5,6-epoxide belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Hydroxysintaxanthin 5,6-epoxide.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335574 (Hydroxysintaxanthin 5,6-epoxide)


  Mrv2104 05262304462D          

 34 35  0  0  0  0            999 V2000
   -1.0461    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    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
   -0.2211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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
    1.4289    1.6500    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
   -4.7586   -1.3184    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
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 20 19  2  0  0  0  0
 23  1  1  0  0  0  0
 23 13  2  0  0  0  0
 23 15  1  0  0  0  0
 24  2  1  0  0  0  0
 24 14  2  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 16  2  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  2  0  0  0  0
 27  5  1  0  0  0  0
 27 26  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 21  1  0  0  0  0
 30  8  1  0  0  0  0
 30 22  1  0  0  0  0
 31 20  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 27  2  0  0  0  0
 33 28  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  1  0  0  0  0
M  END
Download

3D MOL for NP0335574 (Hydroxysintaxanthin 5,6-epoxide)

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3D SDF for NP0335574 (Hydroxysintaxanthin 5,6-epoxide)

  Mrv2104 05262304462D          

 34 35  0  0  0  0            999 V2000
   -1.0461    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    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
   -0.2211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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
    1.4289    1.6500    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
   -4.7586   -1.3184    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
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 20 19  2  0  0  0  0
 23  1  1  0  0  0  0
 23 13  2  0  0  0  0
 23 15  1  0  0  0  0
 24  2  1  0  0  0  0
 24 14  2  0  0  0  0
 24 17  1  0  0  0  0
 25  3  1  0  0  0  0
 25 16  2  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 18  2  0  0  0  0
 27  5  1  0  0  0  0
 27 26  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 21  1  0  0  0  0
 30  8  1  0  0  0  0
 30 22  1  0  0  0  0
 31 20  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 27  2  0  0  0  0
 33 28  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335574

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1/C31H42O3/c1-23(13-9-10-14-24(2)17-12-18-26(4)27(5)32)15-11-16-25(3)19-20-31-29(6,7)21-28(33)22-30(31,8)34-31/h9-20,28,33H,21-22H2,1-8H3/b10-9-,15-11+,17-12+,20-19+,23-13+,24-14+,25-16-,26-18+

> <INCHI_KEY>
HPOMATRGLHSHPK-MBEKKZSINA-N

> <FORMULA>
C31H42O3

> <MOLECULAR_WEIGHT>
462.674

> <EXACT_MASS>
462.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.55233891337696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7E,9Z,11E,13E,15Z,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

> <JCHEM_LOGP>
6.158457693333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.601437292790003

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139669035926465

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
151.613

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7E,9Z,11E,13E,15Z,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335574 (Hydroxysintaxanthin 5,6-epoxide)
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PDB for NP0335574 (Hydroxysintaxanthin 5,6-epoxide)
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      -1.953   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.033   4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.653   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.193  -1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.541  -0.190   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.897   4.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.413   4.207   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.953   4.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.413  -1.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.573   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.357   2.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.723   2.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.357   0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.357  -2.461   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.033   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.343   0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -1.127   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.897   0.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.413   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.263   2.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.897  -2.461   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.883   0.206   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.653  -1.127   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.883  -2.461   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   29                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   10   13                                                       
CONECT   10    9   14                                                       
CONECT   11   15   16                                                       
CONECT   12   17   18                                                       
CONECT   13    9   23                                                       
CONECT   14   10   24                                                       
CONECT   15   11   23                                                       
CONECT   16   11   25                                                       
CONECT   17   12   24                                                       
CONECT   18   12   26                                                       
CONECT   19   20   25                                                       
CONECT   20   19   31                                                       
CONECT   21   28   29                                                       
CONECT   22   28   30                                                       
CONECT   23    1   13   15                                                  
CONECT   24    2   14   17                                                  
CONECT   25    3   16   19                                                  
CONECT   26    4   18   27                                                  
CONECT   27    5   26   32                                                  
CONECT   28   21   22   33                                                  
CONECT   29    6    7   21   31                                             
CONECT   30    8   22   31   34                                             
CONECT   31   20   29   30   34                                             
CONECT   32   27                                                            
CONECT   33   28                                                            
CONECT   34   30   31                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

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3D PDB for NP0335574 (Hydroxysintaxanthin 5,6-epoxide)
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SMILES for NP0335574 (Hydroxysintaxanthin 5,6-epoxide)
CC(=O)C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C
Download
INCHI for NP0335574 (Hydroxysintaxanthin 5,6-epoxide)
InChI=1/C31H42O3/c1-23(13-9-10-14-24(2)17-12-18-26(4)27(5)32)15-11-16-25(3)19-20-31-29(6,7)21-28(33)22-30(31,8)34-31/h9-20,28,33H,21-22H2,1-8H3/b10-9-,15-11+,17-12+,20-19+,23-13+,24-14+,25-16-,26-18+
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View in JSmol
SynonymsNot Available
Chemical FormulaC31H42O3
Average Mass462.6740 Da
Monoisotopic Mass462.31340 Da
IUPAC Name(3E,5E,7E,9Z,11E,13E,15Z,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
Traditional Name(3E,5E,7E,9Z,11E,13E,15Z,17E)-18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C
InChI Identifier
InChI=1/C31H42O3/c1-23(13-9-10-14-24(2)17-12-18-26(4)27(5)32)15-11-16-25(3)19-20-31-29(6,7)21-28(33)22-30(31,8)34-31/h9-20,28,33H,21-22H2,1-8H3/b10-9-,15-11+,17-12+,20-19+,23-13+,24-14+,25-16-,26-18+
InChI KeyHPOMATRGLHSHPK-MBEKKZSINA-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 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
    • 

  • Alpha-branched alpha,beta-unsaturated-ketone
    • 

  • Acryloyl-group
    • 

  • Cyclic alcohol
    • 

  • Enone
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Dialkyl ether
    • 

  • Oxirane
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • 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
logP6.16ChemAxon
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.83 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity151.61 m³·mol⁻¹ChemAxon
Polarizability57.55 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
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