Np mrd loader

Showing NP-Card for (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol (NP0335805)

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Record Information
Version2.0
Created at2024-09-11 03:19:13 UTC
Updated at2024-09-11 03:19:14 UTC
NP-MRD IDNP0335805
Secondary Accession NumbersNone
Natural Product Identification
Common Name(R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol
Description Based on a literature review very few articles have been published on (R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335805 ((R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol)


  Mrv2104 05262305512D          

 27 28  0  0  0  0            999 V2000
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   -5.0028   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5744    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8581   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4326   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  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
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 15 25  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
Download

3D MOL for NP0335805 ((R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol)

Download
3D SDF for NP0335805 ((R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol)

  Mrv2104 05262305512D          

 27 28  0  0  0  0            999 V2000
   -5.7177    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4326    0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4311   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4326   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  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
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  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
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335805

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1CCC2=CC(O)=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+

> <INCHI_KEY>
WSTGHGHPTQPFAP-YARIIHNNNA-N

> <FORMULA>
C25H36O2

> <MOLECULAR_WEIGHT>
368.561

> <EXACT_MASS>
368.271530399

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.9982030614711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
7.470137979666669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.020681850149023

> <JCHEM_PKA_STRONGEST_BASIC>
-4.841048425946792

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
118.1623

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335805 ((R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol)
Download
PDB for NP0335805 ((R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol)
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     -10.673   0.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.673  -0.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.339  -1.543   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.007  -0.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.007   0.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.339   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.672  -1.543   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.340  -0.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.340   0.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.672   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -12.008   1.543   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.006  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.671  -0.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.337  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.002  -0.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.332  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.666  -0.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -0.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.670  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.004  -0.771   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.339  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.673  -0.771   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.008  -1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.002   0.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.771   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.673   0.771   0.000  0.00  0.00           C+0
CONECT    1    2    6   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    1                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23                                                            
CONECT   25   15                                                            
CONECT   26   19                                                            
CONECT   27   23                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

Download
3D PDB for NP0335805 ((R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol)
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SMILES for NP0335805 ((R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol)
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1CCC2=CC(O)=CC=C2O1
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INCHI for NP0335805 ((R)-3,4-Dihydro-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-2H-1-benzopyran-6-ol)
InChI=1/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+
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View in JSmol
SynonymsNot Available
Chemical FormulaC25H36O2
Average Mass368.5610 Da
Monoisotopic Mass368.27153 Da
IUPAC Name2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol
Traditional Name2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1CCC2=CC(O)=CC=C2O1
InChI Identifier
InChI=1/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+
InChI KeyWSTGHGHPTQPFAP-YARIIHNNNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP7.47ChemAxon
pKa (Strongest Acidic)10.02ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity118.16 m³·mol⁻¹ChemAxon
Polarizability47 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 ReferencesNot Available