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Showing NP-Card for Isoestragole (NP0338699)

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Record Information
Version2.0
Created at2024-09-11 17:06:41 UTC
Updated at2024-09-11 17:06:41 UTC
NP-MRD IDNP0338699
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsoestragole
DescriptionAnethole, also known as (e)-anethole or trans-anethole, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Anethole is an extremely weak basic (essentially neutral) compound (based on its pKa). Anethole may be a unique S. Cerevisiae (yeast) metabolite.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0338699 (Isoestragole)


  Mrv1652309272007292D          

 11 11  0  0  0  0            999 V2000
10001.127210000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.842010000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.556810000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2737 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4231 9999.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.416110000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.701610000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.987110000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9870 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7015 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4161 9999.5878    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
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  1  6  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
Download

3D MOL for NP0338699 (Isoestragole)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -4.4194   -0.0337    0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420    0.2576    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554   -0.6862   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6134   -0.5016   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.7013    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    0.8415    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517   -0.2724   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -0.1743   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    1.0426    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -1.4889   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959   -1.5834   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8667    0.2060   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841    0.6395    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007   -1.1051    0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677    1.2495    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884   -1.6821   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5876    1.5819    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    1.8061    0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    1.6265    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    0.8230    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461    1.6702   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -2.3604   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376   -2.5576   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  4 11  1  0
 11 10  2  0
 10  7  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
  6 18  1  0
  5 17  1  0
  3 16  1  0
  2 15  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
 11 23  1  0
 10 22  1  0
M  END
Download

3D SDF for NP0338699 (Isoestragole)


  Mrv1652309272007292D          

 11 11  0  0  0  0            999 V2000
10001.127210000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.842010000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.556810000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2737 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4231 9999.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.416110000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.701610000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.987110000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9870 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7015 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4161 9999.5878    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
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  1  6  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(\C=C\C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+

> <INCHI_KEY>
RUVINXPYWBROJD-ONEGZZNKSA-N

> <FORMULA>
C10H12O

> <MOLECULAR_WEIGHT>
148.205

> <EXACT_MASS>
148.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.459332423778438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.9389116129999997

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822404266999745

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
47.88100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anethole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0338699 (Isoestragole)

Download
PDB for NP0338699 (Isoestragole)
HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8668.7718668.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8670.1058667.436   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8671.4398668.205   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8663.4448665.129   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8661.8568666.048   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8667.4438667.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8666.1108668.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8664.7768667.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8664.7768665.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.1098665.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8667.4438665.897   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    5    9                                                       
CONECT    5    4                                                            
CONECT    6    7   11    1                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10    4                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

Download
3D PDB for NP0338699 (Isoestragole)
Download
SMILES for NP0338699 (Isoestragole)
COC1=CC=C(\C=C\C)C=C1
Download
INCHI for NP0338699 (Isoestragole)
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
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View in JSmol
Synonyms
ValueSource
(e)-1-(4-Methoxyphenyl)propeneChEBI
(e)-1-Methoxy-4-(1-propenyl)benzeneChEBI
(e)-AnetholeChEBI
(e)-p-PropenylanisoleChEBI
trans-4-(1-Propenyl)anisoleChEBI
trans-p-Methoxy-beta-methylstyreneChEBI
t-AnetholeKegg
trans-AnetholeKegg
trans-p-Methoxy-b-methylstyreneGenerator
trans-p-Methoxy-β-methylstyreneGenerator
Anethole, (Z)-isomerMeSH
1-Methoxy-4-(1-propenyl)benzeneMeSH
Anethole, (e)-isomerMeSH
p-PropenylanisoleMeSH
1-(4-Methoxyphenyl)propeneMeSH
1-Methoxy-4-(1E)-1-propen-1-ylbenzenePhytoBank
(E)-1-p-MethoxyphenylpropenePhytoBank
(E)-AnetholPhytoBank
1-Methoxy-4-[(1E)-1-propenyl]benzenePhytoBank
trans-1-(4-Methoxyphenyl)-1-propenePhytoBank
trans-1-(p-Methoxyphenyl)-1-propenePhytoBank
trans-1-(p-Methoxyphenyl)propenePhytoBank
trans-1-p-AnisylpropenePhytoBank
trans-AnetholPhytoBank
trans-p-AnetholePhytoBank
1-Methoxy-4-(1-propen-1-yl)benzenePhytoBank
1-Methoxy-4-propenylbenzenePhytoBank
1-Propene, 1-(4-methoxyphenyl)-PhytoBank
4-(1-Propenyl)anisolePhytoBank
4-(Propen-1-yl)anisolePhytoBank
4-Methoxy-1-propenylbenzenePhytoBank
4-MethoxypropenylbenzenePhytoBank
4-PropenylanisolePhytoBank
AnetholPhytoBank
AnetholePhytoBank
Anise camphorPhytoBank
IsoestragolePhytoBank
p-1-PropenylanisolePhytoBank
p-AnetholePhytoBank
p-Methoxy-beta-methylstyrenePhytoBank
p-Methoxy-β-methylstyrenePhytoBank
p-Propenylphenyl methyl etherPhytoBank
Chemical FormulaC10H12O
Average Mass148.2050 Da
Monoisotopic Mass148.08882 Da
IUPAC Name1-methoxy-4-[(1E)-prop-1-en-1-yl]benzene
Traditional Nameanethole
CAS Registry NumberNot Available
SMILES
COC1=CC=C(\C=C\C)C=C1
InChI Identifier
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
InChI KeyRUVINXPYWBROJD-ONEGZZNKSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenol ethers  
Sub ClassAnisoles  
Direct ParentAnisoles  
Alternative Parents
Substituents
  • Phenoxy compound
    • 

  • Methoxybenzene
    • 

  • Styrene
    • 

  • Anisole
    • 

  • Alkyl aryl ether
    • 

  • Monocyclic benzene moiety
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP3.4ALOGPS
logP2.94ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.88 m³·mol⁻¹ChemAxon
Polarizability17.46 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00002713  
Chemspider IDNot Available
KEGG Compound IDC10428  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAnethole  
METLIN IDNot Available
PubChem Compound637563  
PDB IDNot Available
ChEBI ID35616  
Good Scents IDNot Available
References
General ReferencesNot Available