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Showing NP-Card for Myricanene A (NP0073081)

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Record Information
Version2.0
Created at2022-04-28 18:20:33 UTC
Updated at2022-04-28 18:20:33 UTC
NP-MRD IDNP0073081
Secondary Accession NumbersNone
Natural Product Identification
Common NameMyricanene A
DescriptionSCHEMBL16488707 belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. Myricanene A is found in Myrica rubra . Based on a literature review very few articles have been published on SCHEMBL16488707.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0073081 (Myricanene A)


  Mrv1652304282220202D          

 25 27  0  0  0  0            999 V2000
    6.8951   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926   -0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208   -1.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    0.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -1.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    2.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    3.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    3.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686    2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9334    0.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4619   -0.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2262   -1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
Download

3D MOL for NP0073081 (Myricanene A)

Download
3D SDF for NP0073081 (Myricanene A)

  Mrv1652304282220202D          

 25 27  0  0  0  0            999 V2000
    6.8951   -0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615    1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926   -0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208   -1.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409    1.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185    1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    0.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1038   -0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -1.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332    2.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555    2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    3.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    3.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686    2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9334    0.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4619   -0.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2262   -1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 22  1  0  0  0  0
  2 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073081

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C2=CC(=C1OC)C1=CC(CC\C=C\CCC2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O4/c1-24-20-17-13-15(19(23)21(20)25-2)9-7-5-3-4-6-8-14-10-11-18(22)16(17)12-14/h3-4,10-13,22-23H,5-9H2,1-2H3/b4-3+

> <INCHI_KEY>
DERKWAJDBPHDET-ONEGZZNKSA-N

> <FORMULA>
C21H24O4

> <MOLECULAR_WEIGHT>
340.419

> <EXACT_MASS>
340.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.0866215414522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9E)-16,17-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2(19),3,5,9,14(18),15-heptaene-3,15-diol

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
5.122036547666666

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.411990556287153

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.646834499965792

> <JCHEM_PKA_STRONGEST_BASIC>
-4.639198416028091

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
100.48420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9E)-16,17-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2(19),3,5,9,14(18),15-heptaene-3,15-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0073081 (Myricanene A)
Download
PDB for NP0073081 (Myricanene A)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      12.871  -0.371   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.311   1.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.253   2.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.755   1.867   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.738   0.523   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.373  -0.728   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.052  -2.234   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.196  -3.265   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.203   0.646   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.543   2.038   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.008   2.161   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.133   0.894   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.794  -0.498   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.329  -0.621   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.989  -2.012   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.347   3.552   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.222   4.820   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.757   4.696   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.632   5.964   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.167   5.840   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.955   4.351   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.376   3.759   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.809   1.462   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.929  -1.490   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.489  -2.966   0.000  0.00  0.00           C+0
CONECT    1    2    6   24                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    3                                                       
CONECT   23    2                                                            
CONECT   24    1   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

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3D PDB for NP0073081 (Myricanene A)
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SMILES for NP0073081 (Myricanene A)
COC1=C(O)C2=CC(=C1OC)C1=CC(CC\C=C\CCC2)=CC=C1O
Download
INCHI for NP0073081 (Myricanene A)
InChI=1S/C21H24O4/c1-24-20-17-13-15(19(23)21(20)25-2)9-7-5-3-4-6-8-14-10-11-18(22)16(17)12-14/h3-4,10-13,22-23H,5-9H2,1-2H3/b4-3+
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View in JSmol
SynonymsNot Available
Chemical FormulaC21H24O4
Average Mass340.4190 Da
Monoisotopic Mass340.16746 Da
IUPAC Name(9E)-16,17-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2(19),3,5,9,14(18),15-heptaene-3,15-diol
Traditional Name(9E)-16,17-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2(19),3,5,9,14(18),15-heptaene-3,15-diol
CAS Registry NumberNot Available
SMILES
COC1=C(O)C2=CC(=C1OC)C1=CC(CC\C=C\CCC2)=CC=C1O
InChI Identifier
InChI=1S/C21H24O4/c1-24-20-17-13-15(19(23)21(20)25-2)9-7-5-3-4-6-8-14-10-11-18(22)16(17)12-14/h3-4,10-13,22-23H,5-9H2,1-2H3/b4-3+
InChI KeyDERKWAJDBPHDET-ONEGZZNKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Morella rubraPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassDiarylheptanoids  
Sub ClassCyclic diarylheptanoids  
Direct ParentMeta,meta-bridged biphenyls  
Alternative Parents
Substituents
  • Meta,meta-bridged biphenyl
    • 

  • Phenol ether
    • 

  • Anisole
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP4.8ALOGPS
logP5.12ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)9.65ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity100.48 m³·mol⁻¹ChemAxon
Polarizability37.09 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00033233  
Chemspider ID8150105  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9974513  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available