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Showing NP-Card for Ergosta-7,22-diene-3,5,6-triol,23-methyl-,(3β,5α,6β,22E) (NP0332557)

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Record Information
Version2.0
Created at2024-02-22 12:35:50 UTC
Updated at2024-09-03 04:19:36 UTC
NP-MRD IDNP0332557
Natural Product DOIhttps://doi.org/10.57994/1815
Secondary Accession NumbersNone
Natural Product Identification
Common NameErgosta-7,22-diene-3,5,6-triol,23-methyl-,(3β,5α,6β,22E)
DescriptionMethyl 2-(4-hydroxyphenyl)acetate, also known as 4-hydroxybenzeneacetate methyl ester, belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. A methyl ester resulting from the formal condensation of the carboxy group of 4-hydroxyphenylacetic acid with methanol. Methyl 2-(4-hydroxyphenyl)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0332557 (Ergosta-7,22-diene-3,5,6-triol,23-methyl-,(3β,5α,6β,22E))


  Mrv1533004241518132D          

 12 12  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
Download

3D MOL for NP0332557 (Ergosta-7,22-diene-3,5,6-triol,23-methyl-,(3β,5α,6β,22E))

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.3515   -0.2062    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    0.4718   -0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    0.0985    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800   -0.8999    0.7994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    0.8764   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    0.4737   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938    0.9357    1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    0.5121    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1265   -0.4041    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3982   -0.8172    1.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -0.8841   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2411   -0.4510   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703    0.1337   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928    0.0703    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -1.3068    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    0.8475   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    1.9783   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.6537    1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    0.8998    2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231   -1.4906    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0598   -1.6165   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -0.8750   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for NP0332557 (Ergosta-7,22-diene-3,5,6-triol,23-methyl-,(3β,5α,6β,22E))


  Mrv1533004241518132D          

 12 12  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  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
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332557

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3

> <INCHI_KEY>
XGDZEDRBLVIUMX-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.176

> <EXACT_MASS>
166.062994182

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.840802978409517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(4-hydroxyphenyl)acetate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.4533228396666666

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496424003205906

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958556501373416

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
44.1156

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0332557 (Ergosta-7,22-diene-3,5,6-triol,23-methyl-,(3β,5α,6β,22E))

Download
PDB for NP0332557 (Ergosta-7,22-diene-3,5,6-triol,23-methyl-,(3β,5α,6β,22E))
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0332557 (Ergosta-7,22-diene-3,5,6-triol,23-methyl-,(3β,5α,6β,22E))
Download
SMILES for NP0332557 (Ergosta-7,22-diene-3,5,6-triol,23-methyl-,(3β,5α,6β,22E))
COC(=O)CC1=CC=C(O)C=C1
Download
INCHI for NP0332557 (Ergosta-7,22-diene-3,5,6-triol,23-methyl-,(3β,5α,6β,22E))
InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
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View in JSmol
Synonyms
ValueSource
4-Hydroxybenzeneacetic acid methyl esterChEBI
4-Hydroxybenzeneacetate methyl esterGenerator
Methyl 2-(4-hydroxyphenyl)acetic acidGenerator
Methyl 4-hydroxyphenylacetic acidGenerator
Chemical FormulaC9H10O3
Average Mass166.1760 Da
Monoisotopic Mass166.06299 Da
IUPAC Namemethyl 2-(4-hydroxyphenyl)acetate
Traditional Namemethyl 2-(4-hydroxyphenyl)acetate
CAS Registry NumberNot Available
SMILES
COC(=O)CC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
InChI KeyXGDZEDRBLVIUMX-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)yijing0212@163.com南方医科大学Jing Yi2024-02-22View 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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassPhenols  
Sub Class1-hydroxy-2-unsubstituted benzenoids  
Direct Parent1-hydroxy-2-unsubstituted benzenoids  
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Methyl ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP2.12ALOGPS
logP1.45ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.12 m³·mol⁻¹ChemAxon
Polarizability16.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 Compound518900  
PDB IDNot Available
ChEBI ID68078  
Good Scents IDNot Available
References
General References