NP-MRD: Showing NP-Card for tricrocin (NP0289419)

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Record Information

Version

2.0

Created at

2022-09-09 19:36:00 UTC

Updated at

2022-09-09 19:36:00 UTC

NP-MRD ID

NP0289419

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tricrocin

Description

Beta-D-gentiobiosyl beta-D-glucosyl crocetin, also known as tricrocin or trans-crocetin (b-D-glucosyl)(b-D-gentibiosyl) ester, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. tricrocin is found in Crocus sativus and Gardenia jasminoides. tricrocin was first documented in 2007 (PMID: 17215084). Based on a literature review very few articles have been published on beta-D-gentiobiosyl beta-D-glucosyl crocetin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092221362D          

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M  END

     RDKit          3D

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    6.6201    2.9666    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8320    2.8383    3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
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 56110  1  1
 57111  1  0
M  END


  Mrv1652309092221362D          

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   -6.4302    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
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 16 18  1  0  0  0  0
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 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  2 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 31 32  1  0  0  0  0
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 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 41 40  1  6  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  1  0  0  0
 38 52  1  0  0  0  0
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 52 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 36 56  1  0  0  0  0
 56 57  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0289419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1

> <INCHI_KEY>
CZSBHMFVVLYIQQ-DRVLGOCHSA-N

> <FORMULA>
C38H54O19

> <MOLECULAR_WEIGHT>
814.831

> <EXACT_MASS>
814.325929519

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
84.39827464016285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

> <JCHEM_LOGP>
-1.4401019349999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.19165258627106

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.74605090981471

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648398008468183

> <JCHEM_POLAR_SURFACE_AREA>
312.04999999999995

> <JCHEM_REFRACTIVITY>
201.0725000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tricrocin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -21.339  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -20.005  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.339  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -24.006  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -22.673  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -21.339  -7.700   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0     -24.006  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -21.339 -13.860   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -24.006 -13.860   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -25.340 -11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -26.674 -12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -26.674  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -16.004   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.670   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -13.337  10.780   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -12.003  11.550   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0     -14.670  11.550   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -14.670  13.090   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -16.004  13.860   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -16.004  15.400   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.338  16.170   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -18.672  15.400   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -20.005  16.170   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -21.339  15.400   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -22.673  16.170   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -24.006  15.400   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -25.340  16.170   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -22.673  17.710   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -24.006  18.480   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -21.339  18.480   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -21.339  20.020   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -20.005  17.710   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -18.672  18.480   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -14.670  16.170   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -14.670  17.710   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.003  16.170   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -13.337  13.860   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -12.003  13.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    2   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   56                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   52                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   41   51                                                  
CONECT   51   50                                                            
CONECT   52   38   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   36   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate	ChEBI
1-[(2E,4E,6E,8E,10E,12E,14E)-beta-D-Glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose	ChEBI
trans-Crocetin (beta-D-glucosyl)(beta-D-gentibiosyl) ester	ChEBI
trans-Crocetin (beta-D-glucosyl)-(beta-D-gentibiosyl) ester	ChEBI
Tricrocin	ChEBI
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid	Generator
1-[(2E,4E,6E,8E,10E,12E,14E)-b-D-Glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-b-D-glucopyranosyl-b-D-glucopyranose	Generator
1-[(2E,4E,6E,8E,10E,12E,14E)-b-D-Glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioic acid] 6-O-b-D-glucopyranosyl-b-D-glucopyranose	Generator
1-[(2E,4E,6E,8E,10E,12E,14E)-beta-D-Glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioic acid] 6-O-beta-D-glucopyranosyl-beta-D-glucopyranose	Generator
1-[(2E,4E,6E,8E,10E,12E,14E)-Β-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioate] 6-O-β-D-glucopyranosyl-β-D-glucopyranose	Generator
1-[(2E,4E,6E,8E,10E,12E,14E)-Β-D-glucopyranosyl 2,6,11,15-tetramethyl-2,4,6,8,10,12,14-hexadecaheptaenedioic acid] 6-O-β-D-glucopyranosyl-β-D-glucopyranose	Generator
trans-Crocetin (b-D-glucosyl)(b-D-gentibiosyl) ester	Generator
trans-Crocetin (β-D-glucosyl)(β-D-gentibiosyl) ester	Generator
trans-Crocetin (b-D-glucosyl)-(b-D-gentibiosyl) ester	Generator
trans-Crocetin (β-D-glucosyl)-(β-D-gentibiosyl) ester	Generator
b-D-Gentiobiosyl b-D-glucosyl crocetin	Generator
Β-D-gentiobiosyl β-D-glucosyl crocetin	Generator

Chemical Formula

C₃₈H₅₄O₁₉

Average Mass

814.8310 Da

Monoisotopic Mass

814.32593 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

Traditional Name

tricrocin

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1

InChI Key

CZSBHMFVVLYIQQ-DRVLGOCHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Crocus sativus	LOTUS Database	35616633
Gardenia jasminoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

diester (CHEBI:62771 )
beta-D-glucoside (CHEBI:62771 )

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	-1.4	ChemAxon
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	312.05 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	201.07 m³·mol⁻¹	ChemAxon
Polarizability	84.4 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8116309

KEGG Compound ID

C17513

BioCyc ID

CPD-8665

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9940690

PDB ID

Not Available

ChEBI ID

62771

Good Scents ID

Not Available

References

General References

Ochiai T, Shimeno H, Mishima K, Iwasaki K, Fujiwara M, Tanaka H, Shoyama Y, Toda A, Eyanagi R, Soeda S: Protective effects of carotenoids from saffron on neuronal injury in vitro and in vivo. Biochim Biophys Acta. 2007 Apr;1770(4):578-84. doi: 10.1016/j.bbagen.2006.11.012. Epub 2006 Dec 5. [PubMed:17215084 ]
LOTUS database [Link]

Showing NP-Card for tricrocin (NP0289419)

MOL for NP0289419 (tricrocin)

3D MOL for NP0289419 (tricrocin)

3D SDF for NP0289419 (tricrocin)

3D-SDF for NP0289419 (tricrocin)

PDB for NP0289419 (tricrocin)

3D PDB for NP0289419 (tricrocin)

SMILES for NP0289419 (tricrocin)

INCHI for NP0289419 (tricrocin)

Structure for NP0289419 (tricrocin)

3D Structure for NP0289419 (tricrocin)