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Showing NP-Card for (S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone (NP0335096)

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Record Information
Version2.0
Created at2024-09-10 23:52:38 UTC
Updated at2024-09-10 23:52:38 UTC
NP-MRD IDNP0335096
Secondary Accession NumbersNone
Natural Product Identification
Common Name(S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone
Description(S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone belongs to the class of organic compounds known as 2'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 2'-position. Based on a literature review very few articles have been published on (S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335096 ((S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone)


  Mrv2104 05262302242D          

 29 31  0  0  0  0            999 V2000
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 19  2  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  2  0  0  0  0
 25 16  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 24  1  0  0  0  0
 29 22  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
Download

3D MOL for NP0335096 ((S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone)

Download
3D SDF for NP0335096 ((S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone)

  Mrv2104 05262302242D          

 29 31  0  0  0  0            999 V2000
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    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
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  4  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 12  2  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 19  2  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  2  0  0  0  0
 25 16  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 24  1  0  0  0  0
 29 22  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC\C(C)=C\CC1=C(C=CC(O)=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1/C24H28O5/c1-14(2)4-5-15(3)6-8-18-17(10-11-20(26)24(18)28)23-13-21(27)19-9-7-16(25)12-22(19)29-23/h6-7,9-12,14,23,25-26,28H,4-5,8,13H2,1-3H3/b15-6+

> <INCHI_KEY>
XCUBCLPUFODHKK-GIDUJCDVNA-N

> <FORMULA>
C24H28O5

> <MOLECULAR_WEIGHT>
396.483

> <EXACT_MASS>
396.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.045154042733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(2E)-3,6-dimethylhept-2-en-1-yl]-3,4-dihydroxyphenyl}-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <JCHEM_LOGP>
5.534400141

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.091097722261294

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.775265560281939

> <JCHEM_PKA_STRONGEST_BASIC>
-4.940006615351346

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
113.88419999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(2E)-3,6-dimethylhept-2-en-1-yl]-3,4-dihydroxyphenyl}-7-hydroxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335096 ((S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone)
Download
PDB for NP0335096 ((S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone)
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      17.338   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   2.310   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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4    5   14                                                       
CONECT    5    4   15                                                       
CONECT    6    8   15                                                       
CONECT    7    9   16                                                       
CONECT    8    6   18                                                       
CONECT    9    7   19                                                       
CONECT   10   11   17                                                       
CONECT   11   10   20                                                       
CONECT   12   16   22                                                       
CONECT   13   21   23                                                       
CONECT   14    1    2    4                                                  
CONECT   15    3    5    6                                                  
CONECT   16    7   12   25                                                  
CONECT   17   10   18   23                                                  
CONECT   18    8   17   24                                                  
CONECT   19    9   21   22                                                  
CONECT   20   11   24   26                                                  
CONECT   21   13   19   27                                                  
CONECT   22   12   19   29                                                  
CONECT   23   13   17   29                                                  
CONECT   24   18   20   28                                                  
CONECT   25   16                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28   24                                                            
CONECT   29   22   23                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

Download
3D PDB for NP0335096 ((S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone)
Download
SMILES for NP0335096 ((S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone)
CC(C)CC\C(C)=C\CC1=C(C=CC(O)=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2
Download
INCHI for NP0335096 ((S)-(E)-2'-(3,6-Dimethyl-2-heptenyl)-3',4',7-trihydroxyflavanone)
InChI=1/C24H28O5/c1-14(2)4-5-15(3)6-8-18-17(10-11-20(26)24(18)28)23-13-21(27)19-9-7-16(25)12-22(19)29-23/h6-7,9-12,14,23,25-26,28H,4-5,8,13H2,1-3H3/b15-6+
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View in JSmol
SynonymsNot Available
Chemical FormulaC24H28O5
Average Mass396.4830 Da
Monoisotopic Mass396.19367 Da
IUPAC Name2-{2-[(2E)-3,6-dimethylhept-2-en-1-yl]-3,4-dihydroxyphenyl}-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name2-{2-[(2E)-3,6-dimethylhept-2-en-1-yl]-3,4-dihydroxyphenyl}-7-hydroxy-2,3-dihydro-1-benzopyran-4-one
CAS Registry NumberNot Available
SMILES
CC(C)CC\C(C)=C\CC1=C(C=CC(O)=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2
InChI Identifier
InChI=1/C24H28O5/c1-14(2)4-5-15(3)6-8-18-17(10-11-20(26)24(18)28)23-13-21(27)19-9-7-16(25)12-22(19)29-23/h6-7,9-12,14,23,25-26,28H,4-5,8,13H2,1-3H3/b15-6+
InChI KeyXCUBCLPUFODHKK-GIDUJCDVNA-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 2'-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 2'-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassFlavonoids  
Sub ClassFlavans  
Direct Parent2'-prenylated flavanones  
Alternative Parents
Substituents
  • 2'-prenylated flavanone
    • 

  • Flavanone
    • 

  • Hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 7-hydroxyflavonoid
    • 

  • Chromone
    • 

  • Benzopyran
    • 

  • Chromane
    • 

  • 1-benzopyran
    • 

  • Catechol
    • 

  • Aryl alkyl ketone
    • 

  • Aryl ketone
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP5.53ChemAxon
pKa (Strongest Acidic)7.78ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity113.88 m³·mol⁻¹ChemAxon
Polarizability44.05 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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