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Showing NP-Card for stellatin (c11) (NP0323035)

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Record Information
Version1.0
Created at2022-09-12 02:11:36 UTC
Updated at2022-09-12 02:11:36 UTC
NP-MRD IDNP0323035
Secondary Accession NumbersNone
Natural Product Identification
Common Namestellatin (c11)
DescriptionStellatin (C11) belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. Based on a literature review very few articles have been published on Stellatin (C11).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0323035 (stellatin (c11))


  Mrv1652309122204112D          

 16 17  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   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
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   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 O   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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    1.4289   -1.6500    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
Download

3D MOL for NP0323035 (stellatin (c11))

     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.6520    2.5077   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    1.1288    0.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    0.5063    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    1.2510   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    0.5944   -0.2626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -0.7616   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -1.5072    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2170   -2.8441    0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -0.8856    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -1.5575    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -2.9159    0.5962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078   -1.4526   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5779   -2.7056   -0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -0.6778   -0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    0.6705   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    1.3731   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955    2.9531   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    3.0529    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050    2.7731   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    2.3233   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -3.6316    0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9473   -1.1276    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -1.4095   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -3.4457    0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    0.7694    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    1.1779   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    1.4684   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    2.3725   -0.0259 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
  4  5  1  0
  5  6  2  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9  3  1  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
 15 25  1  0
 15 26  1  0
 16 27  1  0
 16 28  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
M  END
Download

3D SDF for NP0323035 (stellatin (c11))


  Mrv1652309122204112D          

 16 17  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   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
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   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 O   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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   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
    1.4289   -1.6500    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(=O)OCC2)C(O)=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O5/c1-15-8-4-6-2-3-16-11(14)9(6)10(13)7(8)5-12/h4,12-13H,2-3,5H2,1H3

> <INCHI_KEY>
BIWNDHPZHWCUSL-UHFFFAOYSA-N

> <FORMULA>
C11H12O5

> <MOLECULAR_WEIGHT>
224.212

> <EXACT_MASS>
224.068473486

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.854557711530752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-hydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-1H-2-benzopyran-1-one

> <JCHEM_LOGP>
1.2380249316666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.54776522748308

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.981984677891592

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1697411024746183

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
56.65290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2-benzopyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0323035 (stellatin (c11))

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PDB for NP0323035 (stellatin (c11))
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    6   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    5                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

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3D PDB for NP0323035 (stellatin (c11))
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SMILES for NP0323035 (stellatin (c11))
COC1=CC2=C(C(=O)OCC2)C(O)=C1CO
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INCHI for NP0323035 (stellatin (c11))
InChI=1S/C11H12O5/c1-15-8-4-6-2-3-16-11(14)9(6)10(13)7(8)5-12/h4,12-13H,2-3,5H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC11H12O5
Average Mass224.2120 Da
Monoisotopic Mass224.06847 Da
IUPAC Name8-hydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-1H-2-benzopyran-1-one
Traditional Name8-hydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2-benzopyran-1-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C(C(=O)OCC2)C(O)=C1CO
InChI Identifier
InChI=1S/C11H12O5/c1-15-8-4-6-2-3-16-11(14)9(6)10(13)7(8)5-12/h4,12-13H,2-3,5H2,1H3
InChI KeyBIWNDHPZHWCUSL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, 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 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzopyrans  
Sub Class2-benzopyrans  
Direct Parent2-benzopyrans  
Alternative Parents
Substituents
  • 2-benzopyran
    • 

  • Anisole
    • 

  • Phenol ether
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • Alkyl aryl ether
    • 

  • Phenol
    • 

  • Benzenoid
    • 

  • Vinylogous acid
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Aromatic alcohol
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • 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
logP1.24ChemAxon
pKa (Strongest Acidic)9.98ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.65 m³·mol⁻¹ChemAxon
Polarizability21.85 ųChemAxon
Number of Rings2ChemAxon
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 ID22369878  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25769053  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]