NP-MRD: Showing NP-Card for 5-({2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol (NP0196110)

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Record Information

Version

2.0

Created at

2022-09-04 14:07:13 UTC

Updated at

2022-09-04 14:07:13 UTC

NP-MRD ID

NP0196110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-({2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042216072D          

 58 61  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0196110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1(C)CCC2=C(O1)C(C)=CC(O)=C2OC1=CC(C)=C2OC(C)(CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C54H78O4/c1-38(2)19-13-21-40(5)23-15-25-42(7)27-17-31-53(11)33-29-46-37-47(35-44(9)50(46)57-53)56-52-48-30-34-54(12,58-51(48)45(10)36-49(52)55)32-18-28-43(8)26-16-24-41(6)22-14-20-39(3)4/h19-20,23-24,27-28,35-37,55H,13-18,21-22,25-26,29-34H2,1-12H3/b40-23+,41-24+,42-27+,43-28+

> <INCHI_KEY>
XOPGGNWDSFHYPK-MQFJXWNCSA-N

> <FORMULA>
C54H78O4

> <MOLECULAR_WEIGHT>
791.214

> <EXACT_MASS>
790.590010992

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
100.72921138486143

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-({2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <JCHEM_LOGP>
16.358878763333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.099049394007725

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6605342618538947

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
253.88530000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-({2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -23.112   8.245   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.596   7.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.606   9.157   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.069   6.530   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.552   6.263   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -19.026   4.816   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.509   4.548   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.519   5.728   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.982   3.101   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.466   2.834   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.939   1.387   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.422   1.119   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.432   2.299   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.896  -0.328   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.379  -0.595   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.852  -2.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.862  -3.757   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -2.310   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.194   2.987   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.184   1.273   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.711  -0.175   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.227  -0.442   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.754  -1.889   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.764  -3.069   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.271  -2.157   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.797  -3.604   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.314  -3.871   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.841  -5.318   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.851  -6.498   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.357  -5.586   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.884  -7.033   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.401  -7.300   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.927  -8.747   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.444  -9.015   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      13.937  -9.927   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   58                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   57                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   54                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   53                                                  
CONECT   32   31   25   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   53                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   35   31                                                       
CONECT   54   23   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   21   58                                                  
CONECT   58   57   17                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₇₈O₄

Average Mass

791.2140 Da

Monoisotopic Mass

790.59001 Da

IUPAC Name

5-({2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol

Traditional Name

5-({2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1(C)CCC2=C(O1)C(C)=CC(O)=C2OC1=CC(C)=C2OC(C)(CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)CCC2=C1

InChI Identifier

InChI=1S/C54H78O4/c1-38(2)19-13-21-40(5)23-15-25-42(7)27-17-31-53(11)33-29-46-37-47(35-44(9)50(46)57-53)56-52-48-30-34-54(12,58-51(48)45(10)36-49(52)55)32-18-28-43(8)26-16-24-41(6)22-14-20-39(3)4/h19-20,23-24,27-28,35-37,55H,13-18,21-22,25-26,29-34H2,1-12H3/b40-23+,41-24+,42-27+,43-28+

InChI Key

XOPGGNWDSFHYPK-MQFJXWNCSA-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

Not Available

Chemical Taxonomy

Classification

Not classified

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	16.36	ChemAxon
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	253.89 m³·mol⁻¹	ChemAxon
Polarizability	100.73 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-({2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol (NP0196110)

MOL for NP0196110 (5-({2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

3D MOL for NP0196110 (5-({2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

3D SDF for NP0196110 (5-({2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

3D-SDF for NP0196110 (5-({2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

PDB for NP0196110 (5-({2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

3D PDB for NP0196110 (5-({2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

SMILES for NP0196110 (5-({2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

INCHI for NP0196110 (5-({2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

Structure for NP0196110 (5-({2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)

3D Structure for NP0196110 (5-({2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-yl}oxy)-2,8-dimethyl-2-[(3e,7e)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol)