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Showing NP-Card for (+)-Axityrosinium (NP0081541)

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Record Information
Version2.0
Created at2022-04-29 02:32:44 UTC
Updated at2022-04-29 02:32:44 UTC
NP-MRD IDNP0081541
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-Axityrosinium
Description (+)-Axityrosinium is found in Axinella polypoides.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0081541 ((+)-Axityrosinium)


  Mrv1652304292204322D          

 19 20  0  0  1  0            999 V2000
    1.7561   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1702   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -0.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194    1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -0.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -0.9792    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  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
 12 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
M  RAD  1   5   2
M  END
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3D MOL for NP0081541 ((+)-Axityrosinium)

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3D SDF for NP0081541 ((+)-Axityrosinium)

  Mrv1652304292204322D          

 19 20  0  0  1  0            999 V2000
    1.7561   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -2.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1702   -1.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -0.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321    0.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076    0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7194    1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -0.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -0.9792    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  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
 12 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  5 19  1  0  0  0  0
M  RAD  1   5   2
M  END
> <DATABASE_ID>
NP0081541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N]1(CCCCC1)[C@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22NO3/c1-16(9-3-2-4-10-16)14(15(18)19)11-12-5-7-13(17)8-6-12/h5-8,14,17H,2-4,9-11H2,1H3,(H,18,19)/t14-/m1/s1

> <INCHI_KEY>
QWXDJCYEOKWKNH-CQSZACIVSA-N

> <FORMULA>
C15H22NO3

> <MOLECULAR_WEIGHT>
264.345

> <EXACT_MASS>
264.159968572

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.915801144201414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(4-hydroxyphenyl)-2-(1-methyl-1lambda5-piperidin-1-yl)propanoic acid

> <ALOGPS_LOGP>
0.28

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.22210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(4-hydroxyphenyl)-2-(1-methyl-1lambda5-piperidin-1-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0081541 ((+)-Axityrosinium)
Download
PDB for NP0081541 ((+)-Axityrosinium)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       3.278  -6.750   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.944  -7.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.611  -6.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.611  -5.210   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.944  -4.440   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.278  -5.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.221  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.318  -3.026   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.041  -1.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.580  -1.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.303  -0.253   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.487   1.053   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.948   0.999   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.225  -0.361   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.210   2.413   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.037  -1.774   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.314  -0.414   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.577  -1.828   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   19                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
CONECT   16    7   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    5                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

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3D PDB for NP0081541 ((+)-Axityrosinium)
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SMILES for NP0081541 ((+)-Axityrosinium)
C[N]1(CCCCC1)[C@H](CC1=CC=C(O)C=C1)C(O)=O
Download
INCHI for NP0081541 ((+)-Axityrosinium)
InChI=1S/C15H22NO3/c1-16(9-3-2-4-10-16)14(15(18)19)11-12-5-7-13(17)8-6-12/h5-8,14,17H,2-4,9-11H2,1H3,(H,18,19)/t14-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H22NO3
Average Mass264.3450 Da
Monoisotopic Mass264.15997 Da
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-(1-methyl-1lambda5-piperidin-1-yl)propanoic acid
Traditional Name(2R)-3-(4-hydroxyphenyl)-2-(1-methyl-1lambda5-piperidin-1-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
C[N]1(CCCCC1)[C@H](CC1=CC=C(O)C=C1)C(O)=O
InChI Identifier
InChI=1S/C15H22NO3/c1-16(9-3-2-4-10-16)14(15(18)19)11-12-5-7-13(17)8-6-12/h5-8,14,17H,2-4,9-11H2,1H3,(H,18,19)/t14-/m1/s1
InChI KeyQWXDJCYEOKWKNH-CQSZACIVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Axinella polypoidesAnimalia
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
logP0.28ALOGPS
logS-3.5ALOGPS
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity85.22 m³·mol⁻¹ChemAxon
Polarizability28.92 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available