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Showing NP-Card for (6s,7e)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethylocta-1,7-dien-3-one (NP0222604)

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Record Information
Version2.0
Created at2022-09-06 00:28:48 UTC
Updated at2022-09-06 00:28:48 UTC
NP-MRD IDNP0222604
Secondary Accession NumbersNone
Natural Product Identification
Common Name(6s,7e)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethylocta-1,7-dien-3-one
DescriptionCHEMBL3577250 belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. (6s,7e)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethylocta-1,7-dien-3-one is found in Cullen corylifolium. Based on a literature review very few articles have been published on CHEMBL3577250.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0222604 ((6s,7e)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethylocta-1,7-dien-3-one)


  Mrv1652309062202282D          

 20 20  0  0  1  0            999 V2000
    0.1914    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
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3D MOL for NP0222604 ((6s,7e)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethylocta-1,7-dien-3-one)

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3D SDF for NP0222604 ((6s,7e)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethylocta-1,7-dien-3-one)

  Mrv1652309062202282D          

 20 20  0  0  1  0            999 V2000
    0.1914    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C(=O)CC[C@@](C)(C=C)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2/c1-5-18(4,13-11-17(20)14(2)3)12-10-15-6-8-16(19)9-7-15/h5-10,12,19H,1-2,11,13H2,3-4H3/b12-10+/t18-/m0/s1

> <INCHI_KEY>
RJDMRGJWAJPVLJ-KSEUIEODSA-N

> <FORMULA>
C18H22O2

> <MOLECULAR_WEIGHT>
270.372

> <EXACT_MASS>
270.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
31.51412028157864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S,7E)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethylocta-1,7-dien-3-one

> <JCHEM_LOGP>
5.015597701000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.99754011971541

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.528190666733643

> <JCHEM_PKA_STRONGEST_BASIC>
-4.686701986204008

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
85.09179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7E)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethylocta-1,7-dien-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0222604 ((6s,7e)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethylocta-1,7-dien-3-one)
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PDB for NP0222604 ((6s,7e)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethylocta-1,7-dien-3-one)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       0.357   7.494   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.127   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   14                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7                                                       
CONECT   14    3   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

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3D PDB for NP0222604 ((6s,7e)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethylocta-1,7-dien-3-one)
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SMILES for NP0222604 ((6s,7e)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethylocta-1,7-dien-3-one)
CC(=C)C(=O)CC[C@@](C)(C=C)\C=C\C1=CC=C(O)C=C1
Download
INCHI for NP0222604 ((6s,7e)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethylocta-1,7-dien-3-one)
InChI=1S/C18H22O2/c1-5-18(4,13-11-17(20)14(2)3)12-10-15-6-8-16(19)9-7-15/h5-10,12,19H,1-2,11,13H2,3-4H3/b12-10+/t18-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H22O2
Average Mass270.3720 Da
Monoisotopic Mass270.16198 Da
IUPAC Name(6S,7E)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethylocta-1,7-dien-3-one
Traditional Name(6S,7E)-6-ethenyl-8-(4-hydroxyphenyl)-2,6-dimethylocta-1,7-dien-3-one
CAS Registry NumberNot Available
SMILES
CC(=C)C(=O)CC[C@@](C)(C=C)\C=C\C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C18H22O2/c1-5-18(4,13-11-17(20)14(2)3)12-10-15-6-8-16(19)9-7-15/h5-10,12,19H,1-2,11,13H2,3-4H3/b12-10+/t18-/m0/s1
InChI KeyRJDMRGJWAJPVLJ-KSEUIEODSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cullen corylifoliumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassStyrenes  
Direct ParentStyrenes  
Alternative Parents
Substituents
  • Styrene
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Alpha-branched alpha,beta-unsaturated-ketone
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Enone
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP5.02ChemAxon
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity85.09 m³·mol⁻¹ChemAxon
Polarizability31.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID59004895  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122177581  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]