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Showing NP-Card for Pterosin E (NP0337519)

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Record Information
Version2.0
Created at2024-09-11 11:12:54 UTC
Updated at2024-09-11 11:12:54 UTC
NP-MRD IDNP0337519
Secondary Accession NumbersNone
Natural Product Identification
Common NamePterosin E
Description Pterosin E was first documented in 2016 (PMID: 27177933). Based on a literature review very few articles have been published on Pterosin E.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337519 (Pterosin E)


  Mrv2104 05262313452D          

 17 18  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
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3D MOL for NP0337519 (Pterosin E)

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3D SDF for NP0337519 (Pterosin E)

  Mrv2104 05262313452D          

 17 18  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2=C(C1=O)C(C)=C(CC(O)=O)C(C)=C2

> <INCHI_IDENTIFIER>
InChI=1/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)

> <INCHI_KEY>
UYEZJDNVWNIIKS-UHFFFAOYNA-N

> <FORMULA>
C14H16O3

> <MOLECULAR_WEIGHT>
232.279

> <EXACT_MASS>
232.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.235002672681773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)acetic acid

> <JCHEM_LOGP>
3.0441333496666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.791594575079003

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2594631938648595

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5242585733616325

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
65.6902

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337519 (Pterosin E)
Download
PDB for NP0337519 (Pterosin E)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.531   2.073   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.744   5.553   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    7   10                                                       
CONECT    5    8   10                                                       
CONECT    6   11   12                                                       
CONECT    7    1    4   11                                                  
CONECT    8    2    5   14                                                  
CONECT    9    3   11   13                                                  
CONECT   10    4    5   13                                                  
CONECT   11    6    7    9                                                  
CONECT   12    6   15   16                                                  
CONECT   13    9   10   14                                                  
CONECT   14    8   13   17                                                  
CONECT   15   12                                                            
CONECT   16   12                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

Download
3D PDB for NP0337519 (Pterosin E)
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SMILES for NP0337519 (Pterosin E)
CC1CC2=C(C1=O)C(C)=C(CC(O)=O)C(C)=C2
Download
INCHI for NP0337519 (Pterosin E)
InChI=1/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)
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View in JSmol
SynonymsNot Available
Chemical FormulaC14H16O3
Average Mass232.2790 Da
Monoisotopic Mass232.10994 Da
IUPAC Name2-(2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)acetic acid
Traditional Name(2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)acetic acid
CAS Registry NumberNot Available
SMILES
CC1CC2=C(C1=O)C(C)=C(CC(O)=O)C(C)=C2
InChI Identifier
InChI=1/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)
InChI KeyUYEZJDNVWNIIKS-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.04ChemAxon
pKa (Strongest Acidic)4.26ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity65.69 m³·mol⁻¹ChemAxon
Polarizability25.24 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Mohammad RH, Nur-E-Alam M, Lahmann M, Parveen I, Tizzard GJ, Coles SJ, Fowler M, Drake AF, Heyes D, Thoss V: Isolation and characterisation of 13 pterosins and pterosides from bracken (Pteridium aquilinum (L.) Kuhn) rhizome. Phytochemistry. 2016 Aug;128:82-94. doi: 10.1016/j.phytochem.2016.05.001. Epub 2016 May 10. [PubMed:27177933  ]