NP-MRD: Showing NP-Card for 2-[(2e,4e,6e,8e,10e,12e,14e)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol (NP0273949)

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Record Information

Version

2.0

Created at

2022-09-08 21:09:31 UTC

Updated at

2022-09-08 21:09:31 UTC

NP-MRD ID

NP0273949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2e,4e,6e,8e,10e,12e,14e)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

Description

Cryptochrome belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units. Thus, cryptochrome is considered to be an isoprenoid. 2-[(2e,4e,6e,8e,10e,12e,14e)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol is found in Averrhoa carambola. 2-[(2e,4e,6e,8e,10e,12e,14e)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol was first documented in 2022 (PMID: 36101335). Based on a literature review a small amount of articles have been published on Cryptochrome (PMID: 36099062) (PMID: 36096270) (PMID: 36095002) (PMID: 36079595).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082223092D          

 43 46  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 20 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 30 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  1
 42 97  1  0
 42 98  1  0
 42 99  1  0
 40 95  1  0
 40 96  1  0
 38 93  1  6
 39 94  1  0
 37 91  1  0
 37 92  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 32 84  1  0
M  END


  Mrv1652309082223092D          

 43 46  0  0  0  0            999 V2000
   -5.1212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3186    3.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1032    3.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8177    3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2874    2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3480    2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5322    3.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5322    4.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8177    5.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1032    4.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0170    5.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3186    4.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    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
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -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
    1.8371   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  8 19  1  0  0  0  0
  2 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 31 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0273949

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11+,18-13+,19-14+,28-16+,29-17+,30-20+,31-21+

> <INCHI_KEY>
KCYOZNARADAZIZ-CWBQGUJCSA-N

> <FORMULA>
C40H56O3

> <MOLECULAR_WEIGHT>
584.885

> <EXACT_MASS>
584.422945663

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.86742947524237

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

> <JCHEM_LOGP>
8.17482047033333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.128958926789295

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7423933654223616

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
190.4507

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.560   6.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.330   5.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.870   5.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.640   6.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.180   6.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.950   8.033   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.180   9.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.490   8.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.395   6.787   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.859   7.263   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.193   6.493   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.203   5.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.183   5.313   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.527   7.263   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -21.527   8.803   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -20.193   9.573   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.859   8.803   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.698  10.334   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -17.395   9.279   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.560   4.032   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.020   4.032   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.250   2.698   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.710   2.698   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.940   1.365   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.400   1.365   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.934   1.417   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.914   1.417   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.429  -3.604   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   10   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    8                                                       
CONECT   20    2   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   33   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   31                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
Cryptochromes	MeSH
Cryptochrome proteins	MeSH

Chemical Formula

C₄₀H₅₆O₃

Average Mass

584.8850 Da

Monoisotopic Mass

584.42295 Da

IUPAC Name

2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

Traditional Name

2-[(2E,4E,6E,8E,10E,12E,14E)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11+,18-13+,19-14+,28-16+,29-17+,30-20+,31-21+

InChI Key

KCYOZNARADAZIZ-CWBQGUJCSA-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
Averrhoa carambola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Tetraterpenoids

Alternative Parents

Substituents

Tetraterpenoid
Benzofuran
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	8.17	ChemAxon
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	190.45 m³·mol⁻¹	ChemAxon
Polarizability	72.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

C00022957

Chemspider ID

4525177

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cryptochrome

METLIN ID

Not Available

PubChem Compound

5375760

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Verma P, Singh A, Purru S, Bhat KV, Lakhanpaul S: Comparative DNA Methylome of Phytoplasma Associated Retrograde Metamorphosis in Sesame (Sesamum indicum L.). Biology (Basel). 2022 Jun 23;11(7):954. doi: 10.3390/biology11070954. [PubMed:36101335 ]
Clyne CD, Kusnadi KP, Cowcher A, Morgan J, Yang J, Fuller PJ, Young MJ: Regulation of mineralocorticoid receptor activation by circadian protein TIMELESS. J Mol Endocrinol. 2022 Dec 7;70(1):e210279. doi: 10.1530/JME-21-0279. Print 2023 Jan 1. [PubMed:36099062 ]
Inami S, Sakai T: Circadian photoreceptors are required for light-dependent maintenance of long-term memory in Drosophila. Neurosci Res. 2022 Dec;185:62-66. doi: 10.1016/j.neures.2022.09.003. Epub 2022 Sep 9. [PubMed:36096270 ]
Schneider M, Vedder L, Oyiga BC, Mathew B, Schoof H, Leon J, Naz AA: Transcriptome profiling of barley and tomato shoot and root meristems unravels physiological variations underlying photoperiodic sensitivity. PLoS One. 2022 Sep 12;17(9):e0265981. doi: 10.1371/journal.pone.0265981. eCollection 2022. [PubMed:36095002 ]
Zhao Y, Zheng Z, Zhang X, Bao Y, Miao J: Molecular Cloning and Expression Analysis of the Cryptochrome Gene CiPlant-CRY1 in Antarctic Ice Alga Chlamydomonas sp. ICE-L. Plants (Basel). 2022 Aug 26;11(17):2213. doi: 10.3390/plants11172213. [PubMed:36079595 ]
LOTUS database [Link]

Showing NP-Card for 2-[(2e,4e,6e,8e,10e,12e,14e)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol (NP0273949)

MOL for NP0273949 (2-[(2e,4e,6e,8e,10e,12e,14e)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

3D MOL for NP0273949 (2-[(2e,4e,6e,8e,10e,12e,14e)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

3D SDF for NP0273949 (2-[(2e,4e,6e,8e,10e,12e,14e)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

3D-SDF for NP0273949 (2-[(2e,4e,6e,8e,10e,12e,14e)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

PDB for NP0273949 (2-[(2e,4e,6e,8e,10e,12e,14e)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

3D PDB for NP0273949 (2-[(2e,4e,6e,8e,10e,12e,14e)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

SMILES for NP0273949 (2-[(2e,4e,6e,8e,10e,12e,14e)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

INCHI for NP0273949 (2-[(2e,4e,6e,8e,10e,12e,14e)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

Structure for NP0273949 (2-[(2e,4e,6e,8e,10e,12e,14e)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

3D Structure for NP0273949 (2-[(2e,4e,6e,8e,10e,12e,14e)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)